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462-95-3

二乙氧基甲烷(462-95-3)质谱(MS)

产品名称:二乙氧基甲烷

CAS:462-95-3

分子式:C5H12O2

分子量: 104.15

InChI:InChI=1S/C5H12O2/c1-3-6-5-7-4-2/h3-5H2,1-2H3

InChIKey: KLKFAASOGCDTDT-UHFFFAOYSA-N

Smiles:C(OCC)OCC

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    Mass

    MS-KW-0251          
    formaldehyde diethyl acetal
    C5H12O2             (Mass of molecular ion:    104)
    

       Source Temperature: 240 °C
       Sample Temperature: 150 °C
       Reservoir, 75 eV
    

          15.0       3.1
          18.0       1.4
          19.0       1.7
          26.0       5.9
          27.0      16.1
          28.0      13.0
          29.0      33.7
          30.0       4.7
          31.0      91.6
          32.0       1.2
          41.0       6.0
          42.0       1.0
          43.0       4.6
          44.0       3.6
          45.0      15.7
          46.0       1.0
          47.0      16.3
          58.0       9.0
          59.0     100.0
          60.0       4.3
          61.0       1.1
          75.0       6.8
          89.0       4.0
         103.0      39.4
         104.0       2.2
    

90 MHz in CDCl3

400 MHz in CDCl3

parameter in CDCl3

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    1H NMR 89.56 MHz
    C5 H12 O2 0.04 ml : 0.5 ml CDCl3
    formaldehyde diethyl acetal
    ChemicalStructure
        Assign.     Shift(ppm)
    A 4.678 B 3.599 C 1.225

         Hz     ppm     Int.
    

        419.00   4.679    613
        333.31   3.722    104
        326.19   3.643    374
        319.06   3.563    394
        312.13   3.486    126
        116.44   1.301    456
        109.44   1.222   1000
        107.25   1.198     24
        102.31   1.143    388
    

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    1H NMR 399.65 MHz
    C5H12O2 0.05 ml : 0.5 ml CDCl3
    formaldehyde diethyl acetal
    ChemicalStructure
        Assign.     Shift(ppm)
    A 4.673 B 3.598 C 1.220

         Hz     ppm     Int.
    

       1867.80   4.673    774
       1448.61   3.624    315
       1441.53   3.606    672
       1434.45   3.589    666
       1427.37   3.571    304
        494.27   1.237    752
        487.31   1.219   1000
        480.11   1.201    702
    

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    1H NMR 300 MHz
    C5 H12 O2 5 vol% in TMS
    formaldehyde diethyl acetal
    ChemicalStructure
        Parameter     ppm  Hz
    D(A) 4.548 D(B) 3.52 D(C) 1.13 J(B,C) 7.07 FRANKISS,S.G. J.PHYS.CHEM. 67, 752 (1963) J(C-13,A):161.1HZ. J(C-13,B):140.5HZ. J(C-13,C):126.0HZ.

         Hz     ppm     Int.
    

       1364.39   4.548    670
       1066.68   3.556    162
       1059.59   3.532    487
       1052.52   3.508    500
       1045.46   3.485    172
        346.03   1.153    508
        339.00   1.130   1000
        331.91   1.106    485
    

in CDCl3

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CCl4 solution

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liquid film

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